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Information card for entry 2022511
Preview
| Coordinates | 2022511.cif |
|---|---|
| Structure factors | 2022511.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Methoxyphenyl)-7-phenylpyrazolo[1,5-<i>c</i>]pyrimidine |
|---|---|
| Formula | C19 H15 N3 O |
| Calculated formula | C19 H15 N3 O |
| SMILES | O(c1ccc(c2nn3c(c2)ccnc3c2ccccc2)cc1)C |
| Title of publication | Crystal structure and self-assembly on graphite of a pyrazolo[1,5-<i>c</i>]pyrimidine derivative |
| Authors of publication | Trivedi, Laxmikant; Gupta, Kratika; Mishra, Vipin; Gopakumar, Thiruvancheril G.; Gupta, Atul; Vasudev, Prema G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 757 - 763 |
| a | 5.7626 ± 0.0004 Å |
| b | 36.693 ± 0.002 Å |
| c | 14.3279 ± 0.001 Å |
| α | 90° |
| β | 90.07 ± 0.01° |
| γ | 90° |
| Cell volume | 3029.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1146 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.848 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271885 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2022511 via cif-deposit CGI script. |
2022511.cif 2022511.hkl |
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Users of the data should acknowledge the original authors of the
structural data.